bond critical points

Bader charge density analysis

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lkasillas77
Posts: 5
Joined: Tue Sep 15, 2020 11:20 am

bond critical points

Post by lkasillas77 »

Hi,
I recently discovered the critical point calculation option.
The charge density at the critical point, and to which atoms the bonding belongs to, would be great information to have.

Thanks, and all the best
wc5879
Posts: 14
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

Hi

Thank you for your interest in the code!
I'm working on implementing these functions. Getting the charge density at the bond critical point is easy and will come in the next few days.
Getting which atoms the bond belongs to can be a bit harder. I'll let you know when a initial version is ready for testing!

Thanks
Ray
lkasillas77
Posts: 5
Joined: Tue Sep 15, 2020 11:20 am

Re: bond critical points

Post by lkasillas77 »

Great! Thanks!
wc5879
Posts: 14
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

Now you can find charge density written out for each critical point in the file CPFU00.dat
sergey
Posts: 1
Joined: Mon Nov 09, 2020 11:41 am

Re: bond critical points

Post by sergey »

Hi,
Сould you please explain how to get the file CPFU00.dat? I did not find any mention of him on the page http://theory.cm.utexas.edu/henkelman/code/bader.
Thanks
wc5879
Posts: 14
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

[quote=sergey post_id=18690 time=1604923328 user_id=11898]
Hi,
Сould you please explain how to get the file CPFU00.dat? I did not find any mention of him on the page http://theory.cm.utexas.edu/henkelman/code/bader.
Thanks
[/quote]

Hi Sergey

With the most updated code (unpublished) you can run bader -cp to get CPFU00.dat
Henry
Posts: 1
Joined: Mon Dec 28, 2020 2:39 pm

Re: bond critical points

Post by Henry »

Dear Friend
When I type "./bader -cp CHGCAR_sum", I got CPFU.dat file, however, there is information except for the charge density, as below. Where is the charge density for every critical point?

________________________________________
_______________________________________
Critical point is found at indices
49.6033318409459 144.320949409037 64.9102686590824
Coordinates in cartesian are
-0.597538978299601 3.73656688184543 10.9124959986324
Direct coordinates are
0.551148131566066 0.644289952718913 0.259641074636330
Gradiant is
-0.117478399222265 -0.211881296040168 -0.303307403953952
Hessian is
-36685129.9882007 -20495527.9364665 6052424.90355038
-20495527.9364665 -22695629.3830605 -14240810.6014239
6052424.90355038 -14240810.6014239 110753139.108960
Eigenvalues are
-51418702.2767541 -9920282.24233555 112711364.256788
Eigenvectors are
0.808774227290269 0.587728829398218 2.142597407888447E-002
-0.585479436944079 0.801161594253897 0.123910971298744
5.566038255952518E-002 -0.112760467304612 0.992061993439207
This is a bond critical point
wc5879
Posts: 14
Joined: Thu May 22, 2014 7:49 pm

Re: bond critical points

Post by wc5879 »

Are you using the most recent code?
This is what I generate and charge density is in it.

Unique CP # : 12
Critical point is found at indices
30.648657921116648 38.189562854374657 48.261700630127471
Coordinates in cartesian are
2.8733116801046856 3.5802715175976241 4.5245344340744502
Direct coordinates are
0.19155411200697905 0.23868476783984161 0.30163562893829671
Charge density is
6335.8629039329671
Gradiant is
6.0650668842754385E-007 5.5607154081371846E-007 2.3076597699400736E-007
Hessian is
-1488.9661980415549 28213.411260854053 -32325.339270833094
28213.411260854053 -43218.057505563869 -15731.458214505383
-32325.339270833094 -15731.458214505383 -38749.948091885206
Eigenvalues are
-57796.882596592448 -56867.994644220111 31207.905445321932
Eigenvectors are
-0.60441852006960606 4.5393550660914980E-002 0.79537266621079106
0.57742510812773284 0.71280053165370727 0.39811511724357873
-0.54887020059440583 0.69989629777031059 -0.45704121834564260
This is a bond critical point
lkasillas77
Posts: 5
Joined: Tue Sep 15, 2020 11:20 am

Re: bond critical points

Post by lkasillas77 »

The current density value need to be divided by the cell volume.
w_shell
Posts: 1
Joined: Wed Sep 15, 2021 9:43 am

Re: bond critical points

Post by w_shell »

wc5879 wrote:
> Are you using the most recent code?
> This is what I generate and charge density is in it.
>

Dear Friend
I also faced this problem, that is no information of the charge density in the CPFU.dat file. I use "02/08/20 - Version 1.04 Released". So how can I obtain the most recent code.
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